Execution on holy7c24103.rc.fas.harvard.edu

----------------------------------------------------------------------
ePolyScat Version E3
----------------------------------------------------------------------

Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
https://epolyscat.droppages.com
Please cite the following two papers when reporting results obtained with  this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).

----------------------------------------------------------------------

Starting at 2022-11-11  10:58:36.893 (GMT -0500)
Using    32 processors
Current git commit sha-1 5040a938f52717fb782757713885bc0cb5776fff

----------------------------------------------------------------------


+ Start of Input Records
#
# input file for Ethanol
#
# script for Ethanol photoionization run using G09 output for orbitals
#
Label 'Ethanol molecular ionization'
LMax   50     # maximum l to be used for wave functions
LMaxI  40     # maximum l value used to determine numerical angular grids
EMax  50.0    # EMax, maximum asymptotic energy in eV
OrbOccInit        # Orbital occupation of initial state
2  2  2  2  2  2  2  2  2  2  2  2  2
OrbOcc        # occupation of the orbital groups of target
2  2  2  2  2  2  2  2  2  2  2  2  1
ScatSym     'APP' # Scattering symmetry of total final state
ScatContSym 'AP' # Scattering symmetry of continuum electron
SpinDeg 1         # Spin degeneracy of the total scattering state (=1 singlet)
TargSym 'APP'      # Symmetry of the target state
TargSpinDeg 2     # Target spin degeneracy
InitSym 'AP'      # Initial state symmetry
InitSpinDeg 1     # Initial state spin degeneracy
ScatEng 0.02  # list of scattering energies
FegeEng 10.47  # Energy correction used in the fege potential
IPot 10.47     # IPot, ionization potential
Convert '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Ethanol/ethanol_rf.log' 'gaussian'
FileName 'MatrixElements' 'Ethanol.idy' 'REWIND'
FileName 'PlotData' 'Ethanol.dat' 'REWIND'
GetBlms
ExpOrb
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro
#
+ End of input reached
+ Data Record Label - 'Ethanol molecular ionization'
+ Data Record LMax - 50
+ Data Record LMaxI - 40
+ Data Record EMax - 50.0
+ Data Record OrbOccInit - 2  2  2  2  2  2  2  2  2  2  2  2  2
+ Data Record OrbOcc - 2  2  2  2  2  2  2  2  2  2  2  2  1
+ Data Record ScatSym - 'APP'
+ Data Record ScatContSym - 'AP'
+ Data Record SpinDeg - 1
+ Data Record TargSym - 'APP'
+ Data Record TargSpinDeg - 2
+ Data Record InitSym - 'AP'
+ Data Record InitSpinDeg - 1
+ Data Record ScatEng - 0.02
+ Data Record FegeEng - 10.47
+ Data Record IPot - 10.47

+ Command Convert
+ '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Ethanol/ethanol_rf.log' 'gaussian'

----------------------------------------------------------------------
GaussianCnv - read input from Gaussian output
----------------------------------------------------------------------

Conversion using g09
Changing the conversion factor for Bohr to Angstroms
New Value is  0.5291772085899999
Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
Command line =# HF/AUG-CC-PVTZ SYMMETRY=(PG=CS,LOOSE) GEOM=ALLCHECK 6D 10F GFINPUT PUNCH=MO
CardFlag =    T
Normal Mode flag =    F
Selecting orbitals
from     1  to    13  number already selected     0
Number of orbitals selected is    13
Highest orbital read in is =   13
Time Now =         0.0098  Delta time =         0.0098 End GaussianCnv

Atoms found    9  Coordinates in Angstroms
Z =  6 ZS =  6 r =   1.1700740000  -0.4011320000   0.0000000000
Z =  6 ZS =  6 r =   0.0000000000   0.5546300000   0.0000000000
Z =  8 ZS =  8 r =  -1.1908520000  -0.2192540000   0.0000000000
Z =  1 ZS =  1 r =   1.1356570000  -1.0375490000   0.8831310000
Z =  1 ZS =  1 r =   2.1118380000   0.1466490000   0.0000000000
Z =  1 ZS =  1 r =   1.1356570000  -1.0375490000  -0.8831310000
Z =  1 ZS =  1 r =   0.0367040000   1.1975110000   0.8848960000
Z =  1 ZS =  1 r =   0.0367040000   1.1975110000  -0.8848960000
Z =  1 ZS =  1 r =  -1.9501870000   0.3664660000   0.0000000000
Maximum distance from expansion center is    2.1169236329

+ Command FileName
+ 'MatrixElements' 'Ethanol.idy' 'REWIND'
Opening file Ethanol.idy at position REWIND

+ Command FileName
+ 'PlotData' 'Ethanol.dat' 'REWIND'
Opening file Ethanol.dat at position REWIND

+ Command GetBlms
+ 

----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------

Found point group  Cs   
Reduce angular grid using nthd =  2  nphid =  1
Found point group for abelian subgroup Cs   
Time Now =         0.0104  Delta time =         0.0006 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000
  2  0.94595 -0.32430  0.00000   6  1.23692
  3  0.00000  1.00000  0.00000   6  0.55463
  4 -0.98347 -0.18107  0.00000   8  1.21087
  5  0.64026 -0.58495  0.49789   1  1.77374
  6  0.99760  0.06927  0.00000   1  2.11692
  7  0.64026 -0.58495 -0.49789   1  1.77374
  8  0.02464  0.80400  0.59411   1  1.48944
  9  0.02464  0.80400 -0.59411   1  1.48944
 10 -0.98280  0.18468  0.00000   1  1.98432
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
  2  0.32430  0.94595  0.00000
  3  1.00000  0.00000  0.00000
  4  0.18107 -0.98347  0.00000
  5  0.76816  0.48756 -0.41500
  6  0.06927 -0.99760  0.00000
  7  0.76816  0.48756  0.41500
  8  0.99970 -0.01982 -0.01465
  9  0.99970 -0.01982  0.01465
 10  0.18468  0.98280  0.00000
Computed default value of LMaxA =   16
Determining angular grid in GetAxMax  LMax =   50  LMaxA =   16  LMaxAb =  100
MMax =    3  MMaxAbFlag =    1
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   2   1   1   1   1   1   1
   1   1   1   1   1   1   1   1   1   1   1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   3   3   2   2   2   2   2   2   2   2   2   2
   1   1   1   1   1   1   1   1   1   1   1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   2   1   1   1   1   1   1
   1   1   1   1   1   1   1   1   1   1   1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   2   1   1   1   1   1   1   1   1   1   1   1
   1   1   1   1   1   1   0   0   0   0   0
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   2   1   1   1   1   1   1   1   1   1   1   1
   1   1   1   1   1   1   0   0   0   0   0
For axis    10  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   2   2   2   2   1   1   1
   1   1   1   1   1   1   1   1   1   1   1
On the double L grid used for products
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99
 100
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    10  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is Cs
LMax    50
 The dimension of each irreducable representation is
    AP    (  1)    APP   (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2       0.000000       1.000000       0.000000
    3       0.000000       0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       0.000000       0.000000       1.000000 ang =  0  1 type = 1 axis = 3
irep =    1  sym =AP    1  eigs =   1   1
irep =    2  sym =APP   1  eigs =   1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    1
 The operations are -
     2
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AP        1         1        936       1
 APP       1         2        796      -1
Time Now =         0.8375  Delta time =         0.8271 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
AP    1    0(   1)    1(   3)    2(   6)    3(  10)    4(  15)    5(  21)    6(  28)    7(  36)    8(  45)    9(  55)
          10(  66)   11(  78)   12(  91)   13( 105)   14( 120)   15( 136)   16( 153)
APP   1    0(   0)    1(   1)    2(   3)    3(   6)    4(  10)    5(  15)    6(  21)    7(  28)    8(  36)    9(  45)
          10(  55)   11(  66)   12(  78)   13(  91)   14( 105)   15( 120)   16( 136)

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is Cs
LMax   100
 The dimension of each irreducable representation is
    AP    (  1)    APP   (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2       0.000000       1.000000       0.000000
    3       0.000000       0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       0.000000       0.000000       1.000000 ang =  0  1 type = 1 axis = 3
irep =    1  sym =AP    1  eigs =   1   1
irep =    2  sym =APP   1  eigs =   1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    1
 The operations are -
     2
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AP        1         1       5151       1
 APP       1         2       5050      -1
Time Now =         0.8776  Delta time =         0.0401 End SymGen

+ Command ExpOrb
+ 
In GetRMax, RMaxEps =  0.10000000E-05  RMax =   13.5164597618 Angs

----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------

HFacGauss    10.00000
HFacWave     10.00000
GridFac       1
MinExpFac   300.00000
Maximum R in the grid (RMax) =    13.51646 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   10.0
In regions controlled by the wave length (HFacWave) =   10.0
Factor used to control the minimum exponent at each center (MinExpFac) =  300.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Maximum step size (MaxStep) =  13.51646 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10000E+01
    2  Center at =     0.55463 Angs  Alpha Max = 0.10800E+05
    3  Center at =     1.21087 Angs  Alpha Max = 0.19200E+05
    4  Center at =     1.23692 Angs  Alpha Max = 0.10800E+05
    5  Center at =     1.48944 Angs  Alpha Max = 0.30000E+03
    6  Center at =     1.77374 Angs  Alpha Max = 0.30000E+03
    7  Center at =     1.98432 Angs  Alpha Max = 0.30000E+03
    8  Center at =     2.11692 Angs  Alpha Max = 0.30000E+03

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.19403E-02     0.01552
    2    8    16    0.26904E-02     0.03705
    3    8    24    0.43134E-02     0.07155
    4    8    32    0.57750E-02     0.11775
    5    8    40    0.67394E-02     0.17167
    6    8    48    0.68865E-02     0.22676
    7    8    56    0.63548E-02     0.27760
    8    8    64    0.56645E-02     0.32291
    9    8    72    0.49278E-02     0.36234
   10    8    80    0.42119E-02     0.39603
   11    8    88    0.35529E-02     0.42445
   12    8    96    0.29672E-02     0.44819
   13    8   104    0.27041E-02     0.46983
   14    8   112    0.27678E-02     0.49197
   15    8   120    0.28982E-02     0.51515
   16    8   128    0.17980E-02     0.52954
   17    8   136    0.11429E-02     0.53868
   18    8   144    0.73772E-03     0.54458
   19    8   152    0.56967E-03     0.54914
   20    8   160    0.51286E-03     0.55324
   21    8   168    0.17349E-03     0.55463
   22    8   176    0.50920E-03     0.55870
   23    8   184    0.54286E-03     0.56305
   24    8   192    0.66917E-03     0.56840
   25    8   200    0.10153E-02     0.57652
   26    8   208    0.16142E-02     0.58944
   27    8   216    0.25663E-02     0.60997
   28    8   224    0.35934E-02     0.63871
   29    8   232    0.37627E-02     0.66881
   30    8   240    0.39400E-02     0.70033
   31    8   248    0.51108E-02     0.74122
   32    8   256    0.67721E-02     0.79540
   33    8   264    0.91137E-02     0.86831
   34    8   272    0.77838E-02     0.93058
   35    8   280    0.64789E-02     0.98241
   36    8   288    0.59272E-02     1.02983
   37    8   296    0.60668E-02     1.07836
   38    8   304    0.60229E-02     1.12654
   39    8   312    0.38405E-02     1.15727
   40    8   320    0.24412E-02     1.17680
   41    8   328    0.15517E-02     1.18921
   42    8   336    0.98633E-03     1.19710
   43    8   344    0.62696E-03     1.20212
   44    8   352    0.45397E-03     1.20575
   45    8   360    0.39198E-03     1.20889
   46    8   368    0.24778E-03     1.21087
   47    8   376    0.38190E-03     1.21392
   48    8   384    0.40714E-03     1.21718
   49    8   392    0.50188E-03     1.22120
   50    8   400    0.72851E-03     1.22702
   51    8   408    0.56681E-03     1.23156
   52    8   416    0.51225E-03     1.23566
   53    8   424    0.15848E-03     1.23692
   54    8   432    0.50920E-03     1.24100
   55    8   440    0.54286E-03     1.24534
   56    8   448    0.66917E-03     1.25069
   57    8   456    0.10153E-02     1.25882
   58    8   464    0.16142E-02     1.27173
   59    8   472    0.25663E-02     1.29226
   60    8   480    0.40801E-02     1.32490
   61    8   488    0.64868E-02     1.37680
   62    8   496    0.51303E-02     1.41784
   63    8   504    0.36716E-02     1.44721
   64    8   512    0.31485E-02     1.47240
   65    8   520    0.21299E-02     1.48944
   66    8   528    0.30552E-02     1.51388
   67    8   536    0.32571E-02     1.53994
   68    8   544    0.40150E-02     1.57206
   69    8   552    0.60918E-02     1.62079
   70    8   560    0.69654E-02     1.67651
   71    8   568    0.44838E-02     1.71238
   72    8   576    0.34391E-02     1.73990
   73    8   584    0.30820E-02     1.76455
   74    8   592    0.11482E-02     1.77374
   75    8   600    0.30552E-02     1.79818
   76    8   608    0.32571E-02     1.82424
   77    8   616    0.40150E-02     1.85636
   78    8   624    0.58418E-02     1.90309
   79    8   632    0.39383E-02     1.93460
   80    8   640    0.32398E-02     1.96052
   81    8   648    0.29755E-02     1.98432
   82    8   656    0.30552E-02     2.00876
   83    8   664    0.32571E-02     2.03482
   84    8   672    0.39929E-02     2.06676
   85    8   680    0.32461E-02     2.09273
   86    8   688    0.30241E-02     2.11692
   87    8   696    0.30552E-02     2.14137
   88    8   704    0.32571E-02     2.16742
   89    8   712    0.40150E-02     2.19954
   90    8   720    0.60918E-02     2.24828
   91    8   728    0.96851E-02     2.32576
   92    8   736    0.13701E-01     2.43537
   93    8   744    0.14347E-01     2.55014
   94    8   752    0.15023E-01     2.67033
   95    8   760    0.17679E-01     2.81176
   96    8   768    0.22884E-01     2.99482
   97    8   776    0.30002E-01     3.23484
   98    8   784    0.39953E-01     3.55447
   99    8   792    0.45678E-01     3.91989
  100    8   800    0.48302E-01     4.30630
  101    8   808    0.50680E-01     4.71174
  102    8   816    0.52840E-01     5.13446
  103    8   824    0.54806E-01     5.57291
  104    8   832    0.56600E-01     6.02571
  105    8   840    0.58238E-01     6.49161
  106    8   848    0.59738E-01     6.96951
  107    8   856    0.61113E-01     7.45842
  108    8   864    0.62376E-01     7.95742
  109    8   872    0.63538E-01     8.46573
  110    8   880    0.64610E-01     8.98261
  111    8   888    0.65600E-01     9.50741
  112    8   896    0.66516E-01    10.03954
  113    8   904    0.67366E-01    10.57847
  114    8   912    0.68155E-01    11.12371
  115    8   920    0.68889E-01    11.67482
  116    8   928    0.69574E-01    12.23141
  117    8   936    0.70213E-01    12.79312
  118    8   944    0.70811E-01    13.35961
  119    8   952    0.19606E-01    13.51646
Time Now =         0.9569  Delta time =         0.0793 End GenGrid

----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------

Maximum scattering l (lmax) =   50
Maximum scattering m (mmaxs) =   50
Maximum numerical integration l (lmaxi) =   40
Maximum numerical integration m (mmaxi) =   40
Maximum l to include in the asymptotic region (lmasym) =   16
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-07 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   16
 Actual value of lmasym found =     16
Number of regions of the same l expansion (NAngReg) =   21
Angular regions
    1 L =    2  from (    1)         0.00194  to (    7)         0.01358
    2 L =    4  from (    8)         0.01552  to (   15)         0.03436
    3 L =    6  from (   16)         0.03705  to (   23)         0.06724
    4 L =    7  from (   24)         0.07155  to (   31)         0.11198
    5 L =   16  from (   32)         0.11775  to (   63)         0.31725
    6 L =   24  from (   64)         0.32291  to (   79)         0.39182
    7 L =   32  from (   80)         0.39603  to (   95)         0.44523
    8 L =   40  from (   96)         0.44819  to (  103)         0.46712
    9 L =   50  from (  104)         0.46983  to (  224)         0.63871
   10 L =   48  from (  225)         0.64248  to (  232)         0.66881
   11 L =   40  from (  233)         0.67275  to (  240)         0.70033
   12 L =   32  from (  241)         0.70545  to (  256)         0.79540
   13 L =   24  from (  257)         0.80451  to (  263)         0.85919
   14 L =   32  from (  264)         0.86831  to (  271)         0.92279
   15 L =   40  from (  272)         0.93058  to (  279)         0.97593
   16 L =   50  from (  280)         0.98241  to (  728)         2.32576
   17 L =   48  from (  729)         2.33946  to (  736)         2.43537
   18 L =   40  from (  737)         2.44971  to (  744)         2.55014
   19 L =   32  from (  745)         2.56517  to (  760)         2.81176
   20 L =   24  from (  761)         2.83464  to (  784)         3.55447
   21 L =   16  from (  785)         3.60014  to (  952)        13.51646
There are     3 angular regions for computing spherical harmonics
    1 lval =   16
    2 lval =   18
    3 lval =   50
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =     104
Proc id =    1  Last grid point =     128
Proc id =    2  Last grid point =     144
Proc id =    3  Last grid point =     168
Proc id =    4  Last grid point =     192
Proc id =    5  Last grid point =     208
Proc id =    6  Last grid point =     232
Proc id =    7  Last grid point =     272
Proc id =    8  Last grid point =     296
Proc id =    9  Last grid point =     320
Proc id =   10  Last grid point =     344
Proc id =   11  Last grid point =     360
Proc id =   12  Last grid point =     384
Proc id =   13  Last grid point =     408
Proc id =   14  Last grid point =     424
Proc id =   15  Last grid point =     448
Proc id =   16  Last grid point =     472
Proc id =   17  Last grid point =     488
Proc id =   18  Last grid point =     512
Proc id =   19  Last grid point =     536
Proc id =   20  Last grid point =     552
Proc id =   21  Last grid point =     576
Proc id =   22  Last grid point =     600
Proc id =   23  Last grid point =     616
Proc id =   24  Last grid point =     640
Proc id =   25  Last grid point =     664
Proc id =   26  Last grid point =     688
Proc id =   27  Last grid point =     704
Proc id =   28  Last grid point =     728
Proc id =   29  Last grid point =     752
Proc id =   30  Last grid point =     840
Proc id =   31  Last grid point =     952
Time Now =         1.6385  Delta time =         0.6816 End AngGCt

----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------


 R of maximum density
     1  Orig    1  Eng =  -20.552794  AP    1 at max irg =  368  r =   1.21087
     2  Orig    2  Eng =  -11.273106  AP    1 at max irg =  176  r =   0.55870
     3  Orig    3  Eng =  -11.210339  AP    1 at max irg =  432  r =   1.24100
     4  Orig    4  Eng =   -1.357749  AP    1 at max irg =  376  r =   1.21392
     5  Orig    5  Eng =   -1.013018  AP    1 at max irg =  424  r =   1.23692
     6  Orig    6  Eng =   -0.834697  AP    1 at max irg =  544  r =   1.57206
     7  Orig    7  Eng =   -0.700510  AP    1 at max irg =  288  r =   1.02983
     8  Orig    8  Eng =   -0.646050  APP   1 at max irg =  464  r =   1.27173
     9  Orig    9  Eng =   -0.571168  AP    1 at max irg =  488  r =   1.37680
    10  Orig   10  Eng =   -0.533905  AP    1 at max irg =  632  r =   1.93460
    11  Orig   11  Eng =   -0.525400  APP   1 at max irg =  496  r =   1.41784
    12  Orig   12  Eng =   -0.488107  AP    1 at max irg =  480  r =   1.32490
    13  Orig   13  Eng =   -0.441979  APP   1 at max irg =  472  r =   1.29226

Rotation coefficients for orbital     1  grp =    1 AP    1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 AP    1
     1  1.0000000000

Rotation coefficients for orbital     3  grp =    3 AP    1
     1  1.0000000000

Rotation coefficients for orbital     4  grp =    4 AP    1
     1  1.0000000000

Rotation coefficients for orbital     5  grp =    5 AP    1
     1  1.0000000000

Rotation coefficients for orbital     6  grp =    6 AP    1
     1  1.0000000000

Rotation coefficients for orbital     7  grp =    7 AP    1
     1  1.0000000000

Rotation coefficients for orbital     8  grp =    8 APP   1
     1  1.0000000000

Rotation coefficients for orbital     9  grp =    9 AP    1
     1  1.0000000000

Rotation coefficients for orbital    10  grp =   10 AP    1
     1  1.0000000000

Rotation coefficients for orbital    11  grp =   11 APP   1
     1  1.0000000000

Rotation coefficients for orbital    12  grp =   12 AP    1
     1  1.0000000000

Rotation coefficients for orbital    13  grp =   13 APP   1
     1  1.0000000000
Number of orbital groups and degeneracis are        13
  1  1  1  1  1  1  1  1  1  1  1  1  1
Number of orbital groups and number of electrons when fully occupied
        13
  2  2  2  2  2  2  2  2  2  2  2  2  2
Time Now =         2.1489  Delta time =         0.5103 End RotOrb

----------------------------------------------------------------------
ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =   13
Orbital     1 of  AP    1 symmetry normalization integral =  0.99288428
Orbital     2 of  AP    1 symmetry normalization integral =  0.99992755
Orbital     3 of  AP    1 symmetry normalization integral =  0.99808141
Orbital     4 of  AP    1 symmetry normalization integral =  0.99970636
Orbital     5 of  AP    1 symmetry normalization integral =  0.99993948
Orbital     6 of  AP    1 symmetry normalization integral =  0.99996558
Orbital     7 of  AP    1 symmetry normalization integral =  0.99999132
Orbital     8 of  APP   1 symmetry normalization integral =  0.99999958
Orbital     9 of  AP    1 symmetry normalization integral =  0.99998584
Orbital    10 of  AP    1 symmetry normalization integral =  0.99999627
Orbital    11 of  APP   1 symmetry normalization integral =  0.99999900
Orbital    12 of  AP    1 symmetry normalization integral =  0.99998990
Orbital    13 of  APP   1 symmetry normalization integral =  0.99999898
Time Now =         6.2974  Delta time =         4.1486 End ExpOrb

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   13
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - AP    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   1  name - AP    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - AP    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   1  name - AP    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - AP    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - AP    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   1  name - AP    1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   2  name - APP   1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   1  name - AP    1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   1  name - AP    1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   2  name - APP   1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   1  name - AP    1
Set   13  has degeneracy     1
Orbital     1  is num    13  type =   2  name - APP   1
Orbital occupations by degenerate group
    1  AP       occ = 2
    2  AP       occ = 2
    3  AP       occ = 2
    4  AP       occ = 2
    5  AP       occ = 2
    6  AP       occ = 2
    7  AP       occ = 2
    8  APP      occ = 2
    9  AP       occ = 2
   10  AP       occ = 2
   11  APP      occ = 2
   12  AP       occ = 2
   13  APP      occ = 1
The dimension of each irreducable representation is
    AP    (  1)    APP   (  1)
Symmetry of the continuum orbital is AP   
Symmetry of the total state is APP  
Spin degeneracy of the total state is =    1
Symmetry of the target state is APP  
Spin degeneracy of the target state is =    2
Symmetry of the initial state is AP   
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  AP       occ = 2
    2  AP       occ = 2
    3  AP       occ = 2
    4  AP       occ = 2
    5  AP       occ = 2
    6  AP       occ = 2
    7  AP       occ = 2
    8  APP      occ = 2
    9  AP       occ = 2
   10  AP       occ = 2
   11  APP      occ = 2
   12  AP       occ = 2
   13  APP      occ = 2
Open shell symmetry types
    1  APP    iele =    1
Use only configuration of type APP  
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    APP   (  1)

 representation APP    component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  APP    iele =    1
    2  AP     iele =    1
Use only configuration of type APP  
 Each irreducable representation is present the number of times indicated
    APP   (  1)

 representation APP    component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  APP    iele =    1
Use only configuration of type APP  
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    APP   (  1)

 representation APP    component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   28
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   26   27
Closed shell target
Time Now =         6.2983  Delta time =         0.0009 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   28
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   26   27
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   28
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   26   27
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    1
Symmetry of target =    2
Symmetry of total states =    2

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   25|   27>

Reduced formula list
    1   13    1 -0.1414213562E+01
Time Now =         6.2986  Delta time =         0.0003 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     1 or AP   
Symmetry of total final state (iTotalSym) =     2 or APP  
Symmetry of the initial state (iInitSym) =     1 or AP   
Symmetry of the ionized target state (iTargSym) =     2 or APP  
List of unique symmetry types
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types AP    APP  
 Each irreducable representation is present the number of times indicated
    APP   (  1)
Unique dipole matrix type     1 Dipole symmetry type =AP   
     Final state symmetry type = AP     Target sym =APP  
     Continuum type =APP  
In the product of the symmetry types APP   AP   
 Each irreducable representation is present the number of times indicated
    APP   (  1)
In the product of the symmetry types APP   AP   
 Each irreducable representation is present the number of times indicated
    APP   (  1)
Unique dipole matrix type     2 Dipole symmetry type =APP  
     Final state symmetry type = APP    Target sym =APP  
     Continuum type =AP   
In the product of the symmetry types APP   APP  
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types APP   AP   
 Each irreducable representation is present the number of times indicated
    APP   (  1)
Irreducible representation containing the dipole operator is APP  
Number of different dipole operators in this representation is     1
In the product of the symmetry types APP   AP   
 Each irreducable representation is present the number of times indicated
    APP   (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  0.00000000  0.00000000  1.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 13  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =AP   
Time Now =        17.9178  Delta time =        11.6191 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     25.00000000
Time Now =        18.3102  Delta time =         0.3924 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.25000000E+02 facnorm =  0.10000000E+01
Time Now =        18.7908  Delta time =         0.4806 Electronic part
Time Now =        18.8954  Delta time =         0.1045 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.10470000E+02  eV
 Do E =  0.20000000E-01 eV (  0.73498652E-03 AU)
Time Now =        19.0461  Delta time =         0.1507 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = AP    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   14
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    76
Number of partial waves (np) =   936
Number of asymptotic solutions on the right (NAsymR) =   120
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   16
Number of partial waves in the asymptotic region (npasym) =  153
Number of orthogonality constraints (NOrthUse) =   10
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  561
Maximum l used in usual function (lmax) =   50
Maximum m used in usual function (LMax) =   50
Maxamum l used in expanding static potential (lpotct) =  100
Maximum l used in exapnding the exchange potential (lmaxab) =  100
Higest l included in the expansion of the wave function (lnp) =   50
Higest l included in the K matrix (lna) =   14
Highest l used at large r (lpasym) =   16
Higest l used in the asymptotic potential (lpzb) =   32
Maximum L used in the homogeneous solution (LMaxHomo) =   25
Number of partial waves in the homogeneous solution (npHomo) =  351
Time Now =        19.0750  Delta time =         0.0289 Energy independent setup

Compute solution for E =    0.0200000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.15265567E-14 Asymp Coef   =  -0.13864856E-08 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) =  0.29771278E-02 Asymp Moment =  -0.24537689E+00 (e Angs^(n-1)) 
 i =  3  lval =   1  1/r^n n =   2  StPot(RMax) = -0.34091762E-02 Asymp Moment =   0.28098661E+00 (e Angs^(n-1)) 
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) = -0.24368397E-03 Asymp Moment =   0.45245443E+00 (e Angs^(n-1)) 
 i =  5  lval =   2  1/r^n n =   3  StPot(RMax) =  0.17916261E-03 Asymp Moment =  -0.33265592E+00 (e Angs^(n-1)) 
 i =  6  lval =   2  1/r^n n =   3  StPot(RMax) =  0.23955873E-03 Asymp Moment =  -0.44479498E+00 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.10216963E+03 -0.20000000E+01  stpote =  0.32776535E-19
 i =  2  exps = -0.10216963E+03 -0.20000000E+01  stpote =  0.21874585E-18
 i =  3  exps = -0.10216963E+03 -0.20000000E+01  stpote =  0.36806447E-18
 i =  4  exps = -0.10216963E+03 -0.20000000E+01  stpote =  0.47532757E-18
For potential     3
Number of asymptotic regions =      31
Final point in integration =   0.20121788E+04 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =      1097.1888  Delta time =      1078.1138 End SolveHomo
      Final Dipole matrix
     ROW  1
  (-0.53264515E+00, 0.40733168E+00) ( 0.50313225E-01, 0.29189919E+00)
  (-0.22258577E+00, 0.90475010E+00) ( 0.26102048E+00, 0.35750925E+00)
  ( 0.85315284E+00,-0.24968910E+00) ( 0.18811568E+00, 0.23586318E+00)
  ( 0.17761980E+00,-0.33002229E-01) ( 0.33813186E+00,-0.12697231E-01)
  ( 0.10698188E+01,-0.98283489E-01) (-0.20185524E+00, 0.27227136E+00)
  ( 0.60416115E-01, 0.20747373E-01) (-0.87935605E-01, 0.29940151E-01)
  ( 0.20511307E+00,-0.19856358E-03) ( 0.15463855E+00,-0.26858626E-01)
  (-0.54435525E-01, 0.26606093E-01) ( 0.32646574E-02, 0.27958800E-02)
  ( 0.14419228E-02,-0.11466378E-02) ( 0.22988932E-01, 0.30564832E-02)
  (-0.20161232E-01,-0.18258499E-02) ( 0.24586935E-01, 0.99606042E-03)
  (-0.11137529E-01, 0.92726138E-03) (-0.22082985E-03, 0.16628067E-03)
  ( 0.13259387E-02, 0.11666577E-03) ( 0.70608163E-03, 0.19042645E-03)
  (-0.19164791E-02,-0.37382015E-03) (-0.19284899E-02,-0.46071931E-03)
  ( 0.92432146E-03, 0.38482920E-03) (-0.80020716E-03,-0.10462092E-03)
  (-0.22410775E-04,-0.18387688E-05) ( 0.59141221E-04, 0.25022096E-04)
  (-0.25900957E-04,-0.81539609E-05) (-0.97628424E-04,-0.38592694E-04)
  ( 0.73230390E-04, 0.28592119E-04) (-0.93693231E-04,-0.39403007E-04)
  (-0.19798479E-04, 0.47703471E-05) (-0.25853144E-04,-0.11791011E-04)
  (-0.70920264E-06,-0.50105701E-06) ( 0.32702543E-06, 0.66224382E-06)
  (-0.21831652E-05,-0.16084536E-05) (-0.13287772E-05,-0.73292799E-06)
  ( 0.29024960E-05, 0.18400473E-05) ( 0.32079984E-05, 0.23493007E-05)
  (-0.13747019E-05,-0.12385727E-05) (-0.17980364E-05,-0.70835947E-06)
  (-0.54406740E-06,-0.30810852E-06) (-0.12868546E-07,-0.19601008E-07)
  (-0.46614613E-07,-0.10736766E-07) (-0.31692097E-07,-0.58632287E-07)
  ( 0.54055751E-09, 0.23794906E-07) ( 0.65565069E-07, 0.71992484E-07)
  (-0.36913840E-07,-0.52352146E-07) ( 0.52686342E-07, 0.75048271E-07)
  ( 0.20246417E-07, 0.68813535E-08) (-0.42153645E-07,-0.25413178E-07)
  (-0.13074955E-07,-0.21114431E-08) (-0.11157998E-09,-0.50139470E-09)
  (-0.20104967E-08,-0.10866075E-08) ( 0.58628398E-09,-0.45297883E-09)
  (-0.44251451E-09, 0.11815592E-08) ( 0.74143090E-09, 0.67863834E-09)
  (-0.48873510E-09,-0.14108847E-08) (-0.96315643E-10,-0.17189810E-08)
  ( 0.27148777E-09, 0.91190479E-09) ( 0.49294708E-09, 0.10011711E-08)
  ( 0.15250571E-09,-0.31457355E-10) (-0.38893242E-09, 0.61460196E-10)
  (-0.23651808E-12,-0.90762313E-11) (-0.32157990E-10,-0.26127882E-10)
  ( 0.20077566E-10, 0.17152017E-10) (-0.26622941E-10, 0.10869017E-10)
  ( 0.27882584E-10, 0.38292205E-11) ( 0.18583128E-11,-0.22520722E-10)
  (-0.14897335E-10, 0.10716587E-10) ( 0.13843666E-10,-0.20938509E-10)
  ( 0.99925696E-11, 0.28510551E-11) (-0.73223373E-11, 0.10473416E-10)
  ( 0.29431591E-10, 0.30029389E-10) (-0.12576649E-10, 0.13481672E-11)
  (-0.31415215E-13,-0.17569406E-12) (-0.25949676E-12, 0.84859940E-14)
  ( 0.21063887E-12, 0.40806114E-12) (-0.43744043E-12,-0.12791599E-12)
  ( 0.80005594E-12, 0.34854097E-12) (-0.21283694E-12,-0.27072938E-12)
  (-0.22992354E-12, 0.29766119E-13) (-0.56192225E-12,-0.11110948E-12)
  ( 0.65982621E-13,-0.21738238E-12) ( 0.45364136E-12, 0.21480465E-12)
  (-0.24460691E-12,-0.29021649E-12) ( 0.53799112E-12, 0.97804393E-12)
  (-0.27465716E-12,-0.36309540E-13) (-0.57605790E-15,-0.37245723E-14)
  (-0.36703469E-14, 0.87431394E-14) ( 0.19355606E-14, 0.26888289E-14)
  (-0.20259251E-14,-0.12771272E-14) ( 0.10745204E-13, 0.98329681E-14)
  (-0.81538135E-14,-0.10810710E-13) (-0.15223044E-14,-0.22733201E-14)
  ( 0.46790863E-14, 0.60814652E-14) (-0.57301674E-14,-0.45647155E-14)
  (-0.37989648E-14,-0.85641619E-14) ( 0.68944117E-14, 0.87081022E-14)
  (-0.15110816E-14,-0.94865781E-14) ( 0.60112884E-14, 0.14021909E-13)
  (-0.43407743E-14,-0.10835210E-14) ( 0.29374191E-15, 0.12257904E-15)
  ( 0.91604478E-17, 0.93685392E-16) (-0.18941926E-15, 0.12389519E-15)
  ( 0.20294223E-15, 0.26212064E-15) ( 0.11545222E-15, 0.12175161E-15)
  (-0.35975434E-15,-0.37027612E-15) (-0.42256910E-16, 0.66529015E-16)
  ( 0.98612148E-16, 0.15159700E-15) (-0.16826077E-16, 0.89890386E-16)
  (-0.41595554E-16,-0.76426182E-16) (-0.17857823E-16,-0.10804438E-15)
  ( 0.21640934E-15,-0.82084289E-17) ( 0.10517713E-15,-0.12538403E-16)
  ( 0.19881057E-15, 0.19317962E-15) ( 0.19090727E-16, 0.32533200E-16)
     ROW  2
  (-0.19823480E+00, 0.12485703E+00) ( 0.39248924E-01, 0.12240085E+00)
  (-0.69049099E-01, 0.32632030E+00) ( 0.91960839E-01, 0.13196867E+00)
  ( 0.30463560E+00,-0.97996338E-01) ( 0.58479537E-01, 0.62277676E-01)
  ( 0.58064124E-01, 0.44944913E-03) ( 0.13423979E+00,-0.12520411E-01)
  ( 0.39267861E+00,-0.29999546E-01) (-0.74464245E-01, 0.87878356E-01)
  ( 0.20361427E-01, 0.90388513E-02) (-0.28259779E-01, 0.94250782E-02)
  ( 0.67986142E-01, 0.18526903E-02) ( 0.55200477E-01,-0.88460743E-02)
  (-0.19749591E-01, 0.76562529E-02) ( 0.10750770E-02, 0.11412705E-02)
  ( 0.67892967E-03,-0.46244074E-03) ( 0.74225740E-02, 0.12737480E-02)
  (-0.67616749E-02,-0.73109083E-03) ( 0.80974395E-02, 0.50110338E-03)
  (-0.38210366E-02, 0.69553985E-04) (-0.72116270E-04, 0.64466363E-04)
  ( 0.45745741E-03, 0.33077225E-04) ( 0.19019682E-03, 0.73490505E-04)
  (-0.61434644E-03,-0.13877967E-03) (-0.61308081E-03,-0.16468997E-03)
  ( 0.24584247E-03, 0.13600988E-03) (-0.25924755E-03,-0.58309506E-04)
  (-0.62475346E-05,-0.32164226E-06) ( 0.18458467E-04, 0.72999816E-05)
  (-0.10529740E-04,-0.28062714E-05) (-0.29894445E-04,-0.13109945E-04)
  ( 0.23076951E-04, 0.98090759E-05) (-0.28243416E-04,-0.12808958E-04)
  (-0.10133555E-04, 0.90005226E-06) (-0.78713789E-05,-0.49772266E-05)
  (-0.15200248E-06,-0.13806268E-06) ( 0.26109723E-07, 0.13056354E-06)
  (-0.72947905E-06,-0.52463173E-06) (-0.35441367E-06,-0.23126694E-06)
  ( 0.85690943E-06, 0.60094525E-06) ( 0.95393362E-06, 0.76600470E-06)
  (-0.35158295E-06,-0.35690846E-06) (-0.66016941E-06,-0.25339727E-06)
  (-0.19260585E-06,-0.15101519E-06) (-0.19871202E-08,-0.56814352E-08)
  (-0.17481444E-07,-0.65655878E-08) (-0.88256633E-08,-0.17798556E-07)
  (-0.91574626E-10, 0.77420068E-08) ( 0.17699872E-07, 0.22280021E-07)
  (-0.97022234E-08,-0.16315289E-07) ( 0.14117255E-07, 0.23014941E-07)
  ( 0.74011514E-08, 0.38130591E-08) (-0.13608215E-07,-0.73355378E-08)
  (-0.60918128E-08,-0.34928812E-08) ( 0.62950187E-11,-0.17682599E-09)
  (-0.66798479E-09,-0.40400558E-09) ( 0.20344270E-09,-0.92269302E-10)
  (-0.18747481E-09, 0.33575358E-09) ( 0.21185956E-09, 0.20965516E-09)
  (-0.86720675E-10,-0.41025045E-09) ( 0.44525735E-10,-0.49465408E-09)
  ( 0.69999546E-10, 0.26645948E-09) ( 0.12803630E-09, 0.31341495E-09)
  ( 0.75274729E-10, 0.63058632E-10) (-0.18628271E-09,-0.76789120E-10)
  ( 0.68974508E-12,-0.40510396E-11) (-0.10345526E-10,-0.83365961E-11)
  ( 0.58844362E-11, 0.59231977E-11) (-0.88574539E-11, 0.22744156E-11)
  ( 0.92300966E-11, 0.22211632E-11) ( 0.15344615E-11,-0.59540911E-11)
  (-0.53438142E-11, 0.22399939E-11) ( 0.49905029E-11,-0.54647625E-11)
  ( 0.37878644E-11, 0.14712152E-11) (-0.27542697E-11, 0.23248674E-11)
  ( 0.93979464E-11, 0.11379180E-10) (-0.55304552E-11,-0.17494723E-11)
  ( 0.32422130E-14,-0.91424171E-13) (-0.94332171E-13, 0.11718246E-13)
  ( 0.57270283E-13, 0.12215096E-12) (-0.13018033E-12,-0.44955590E-13)
  ( 0.24775183E-12, 0.13700909E-12) (-0.63542233E-13,-0.87305766E-13)
  (-0.72936833E-13,-0.89281203E-14) (-0.17261332E-12,-0.61409729E-13)
  ( 0.16246136E-13,-0.70475396E-13) ( 0.14956584E-12, 0.91855932E-13)
  (-0.73337567E-13,-0.10507295E-12) ( 0.16515707E-12, 0.33108469E-12)
  (-0.11655838E-12,-0.48856761E-13) ( 0.88635688E-16,-0.18966819E-14)
  (-0.14842155E-14, 0.28054681E-14) ( 0.60589821E-15, 0.71012931E-15)
  (-0.57114864E-15,-0.18290706E-15) ( 0.31196343E-14, 0.32090707E-14)
  (-0.22948933E-14,-0.35712150E-14) (-0.30680835E-15,-0.79982506E-15)
  ( 0.12191338E-14, 0.20303726E-14) (-0.15308462E-14,-0.15013265E-14)
  (-0.11182680E-14,-0.29564899E-14) ( 0.21050079E-14, 0.29615150E-14)
  (-0.42370652E-15,-0.30014824E-14) ( 0.19522265E-14, 0.46973123E-14)
  (-0.18966126E-14,-0.81694697E-15) ( 0.11563412E-15, 0.31021249E-16)
  ( 0.39496539E-17, 0.29939121E-16) (-0.68153447E-16, 0.39692969E-16)
  ( 0.72890509E-16, 0.95219576E-16) ( 0.37606607E-16, 0.29216498E-16)
  (-0.11963855E-15,-0.12101941E-15) (-0.17177747E-16, 0.21246291E-16)
  ( 0.33405338E-16, 0.48482485E-16) (-0.14381749E-16, 0.25983109E-16)
  (-0.13134135E-16,-0.20445276E-16) ( 0.79732954E-18,-0.25110860E-16)
  ( 0.73984594E-16,-0.22690293E-17) ( 0.35861080E-16, 0.38059864E-17)
  ( 0.73551727E-16, 0.63206108E-16) (-0.21676546E-17, 0.90150310E-17)
MaxIter =   9 c.s. =      4.50156359 rmsk=     0.00000141  Abs eps    0.14285797E-05  Rel eps    0.15287158E-02
Time Now =      1651.3602  Delta time =       554.1714 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      1651.4550  Delta time =         0.0947 End CnvIdy
Found     1 energies :
     0.02000000
List of matrix element types found   Number =    1
    1  Cont Sym AP     Targ Sym APP    Total Sym APP  
Keeping     1 energies :
     0.02000000
Time Now =      1651.4550  Delta time =         0.0001 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =     10.4700 eV
Label -Ethanol molecular ionization
Cross section by partial wave      F
Cross Sections for Ethanol molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.26290043E+01

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.24525099E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.22999897E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900 -0.27145796E+00

     Beta MIXED    at all energies
      Eng  
    10.4900 -0.26028394E+00

     Beta VELOCITY at all energies
      Eng  
    10.4900 -0.24826646E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     2.6290     2.4525     2.3000    -0.2715    -0.2603    -0.2483
Time Now =      1651.4590  Delta time =         0.0039 End CrossSection
Time Now =      1651.4604  Delta time =         0.0015 Finalize
